N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide

C29H29F4N5O — CID 126710461

About N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide

N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 126710461) has the molecular formula C29H29F4N5O and a molecular weight of 539.58 g/mol. Its IUPAC name is N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 126710461
• Molecular Formula: C29H29F4N5O
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.23
• IUPAC Name: N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: Cc1ccn2c(C(=O)NCc3ccc(N4CCCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)c(C)nc2c1
• InChI: InChI=1S/C29H29F4N5O/c1-19-10-13-38-26(16-19)35-20(2)27(38)28(39)34-18-21-4-9-25(24(30)17-21)37-12-3-11-36(14-15-37)23-7-5-22(6-8-23)29(31,32)33/h4-10,13,16-17H,3,11-12,14-15,18H2,1-2H3,(H,34,39)
• InChIKey: BRLMCEYBDOBLCC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 52.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide (CID 126710461) is N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide is Cc1ccn2c(C(=O)NCc3ccc(N4CCCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)c(C)nc2c1.

What is the InChIKey of N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is BRLMCEYBDOBLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N5O/c1-19-10-13-38-26(16-19)35-20(2)27(38)28(39)34-18-21-4-9-25(24(30)17-21)37-12-3-11-36(14-15-37)23-7-5-22(6-8-23)29(31,32)33/h4-10,13,16-17H,3,11-12,14-15,18H2,1-2H3,(H,34,39).

What are the key properties of N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide?

N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 539.58 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 126710461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).